AUTHORS.org
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MANIFEST.in
README.org
pyproject.toml
requirements.in
setup.cfg
setup.py
versioneer.py
envs/base/env.yaml
envs/base/requirements.in
envs/base/requirements.txt
envs/base/self.requirements.txt
envs/dev/dev.requirements.list
envs/dev/requirements.in
envs/dev/requirements.txt
envs/dev/self.requirements.txt
envs/dev/tools.requirements.txt
envs/test_install/tools.requirements.txt
info/README.org
info/changelog.org
info/dev_guide.org
info/general_info.org
info/installation.org
info/introduction.org
info/news.org
info/reference.rst
info/examples/.keep
info/examples/lysozyme_pxylene.pdb
info/examples/format_conversion/conversion.requirements.txt
info/examples/format_conversion/convert_pdb.py
info/tutorials/example.org
info/tutorials/index.rst
src/geomm/__init__.py
src/geomm/_print_version.py
src/geomm/_version.py
src/geomm/arrhenius.py
src/geomm/box_vectors.py
src/geomm/centering.py
src/geomm/centroid.py
src/geomm/distance.py
src/geomm/free_energy.py
src/geomm/grouping.py
src/geomm/kinetic_energy.py
src/geomm/pyqcprot.c
src/geomm/pyqcprot.pyx
src/geomm/rmsd.py
src/geomm/sasa.py
src/geomm/superimpose.py
src/geomm/theobald_qcp.py
src/geomm.egg-info/PKG-INFO
src/geomm.egg-info/SOURCES.txt
src/geomm.egg-info/dependency_links.txt
src/geomm.egg-info/requires.txt
src/geomm.egg-info/top_level.txt
src/geomm/elements/__init__.py
src/geomm/elements/data.py
tests/test_distance.py
tests/test_grouping.py
tests/test_rmsd.py